ACCESSION: EA262611
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2626
CH$NAME: Diazepam
CH$NAME: 7-chloranyl-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H13ClN2O
CH$EXACT_MASS: 284.0716
CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
CH$LINK: CAS 439-14-5
CH$LINK: CHEBI 49575
CH$LINK: KEGG C06948
CH$LINK: PUBCHEM CID:3016
CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2908
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 285.0798
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0287 1 C2H4NO+ 58.0287 -1.04
  91.0542 1 C7H7+ 91.0542 0.04
  104.0495 1 C7H6N+ 104.0495 0.43
  105.0335 1 C7H5O+ 105.0335 -0.2
  116.0494 1 C8H6N+ 116.0495 -0.57
  117.0574 1 C8H7N+ 117.0573 0.51
  118.0651 1 C8H8N+ 118.0651 -0.05
  119.073 1 C8H9N+ 119.073 0.58
  125.0154 1 C7H6Cl+ 125.0153 1.25
  138.9944 1 C7H4ClO+ 138.9945 -0.57
  140.0264 1 C7H7ClN+ 140.0262 1.62
  141.034 1 C7H8ClN+ 141.034 0.01
  143.0605 1 C9H7N2+ 143.0604 1.09
  144.0442 1 C9H6NO+ 144.0444 -1.25
  144.0677 1 C9H8N2+ 144.0682 -3.12
  147.0678 1 C9H9NO+ 147.0679 -0.24
  150.0105 1 C8H5ClN+ 150.0105 0.11
  152.0259 1 C8H7ClN+ 152.0262 -1.34
  154.0418 1 C8H9ClN+ 154.0418 0.24
  165.0213 1 C8H6ClN2+ 165.0214 -0.62
  167.0132 1 C8H6ClNO+ 167.0132 -0.32
  172.0631 1 C10H8N2O+ 172.0631 -0.08
  179.037 1 C9H8ClN2+ 179.0371 -0.12
  180.0211 1 C9H7ClNO+ 180.0211 -0.04
  180.0799 1 C13H10N+ 180.0808 -4.64
  181.088 1 C13H11N+ 181.0886 -3.43
  182.0366 1 C9H9ClNO+ 182.0367 -0.48
  191.0732 1 C14H9N+ 191.073 1.2
  193.0886 1 C14H11N+ 193.0886 -0.06
  194.0964 1 C14H12N+ 194.0964 0.07
  204.0808 1 C15H10N+ 204.0808 -0.03
  205.0887 1 C15H11N+ 205.0886 0.48
  206.0842 1 C14H10N2+ 206.0838 1.65
  207.0314 1 C10H8ClN2O+ 207.032 -2.59
  207.0918 1 C14H11N2+ 207.0917 0.51
  216.0574 1 C13H11ClN+ 216.0575 -0.15
  220.099 1 C15H12N2+ 220.0995 -2.41
  221.0835 1 C15H11NO+ 221.0835 -0.07
  221.1071 1 C15H13N2+ 221.1073 -0.84
  222.1151 1 C15H14N2+ 222.1151 -0.22
  226.0417 1 C14H9ClN+ 226.0418 -0.63
  227.0495 1 C14H10ClN+ 227.0496 -0.52
  228.0574 1 C14H11ClN+ 228.0575 -0.45
  230.0732 1 C14H13ClN+ 230.0731 0.51
  240.0576 1 C15H11ClN+ 240.0575 0.49
  241.0526 1 C14H10ClN2+ 241.0527 -0.51
  242.0605 1 C14H11ClN2+ 242.0605 -0.24
  243.0682 1 C14H12ClN2+ 243.0684 -0.46
  255.0683 1 C15H12ClN2+ 255.0684 -0.24
  256.0763 1 C15H13ClN2+ 256.0762 0.32
  257.0839 1 C15H14ClN2+ 257.084 -0.28
  269.0482 1 C15H10ClN2O+ 269.0476 2.35
  285.0786 1 C16H14ClN2O+ 285.0789 -1.18
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  58.0287 6029.9 19
  91.0542 40822.6 129
  104.0495 5195.7 16
  105.0335 15476.8 49
  116.0494 9090.7 28
  117.0574 9920.2 31
  118.0651 6213.7 19
  119.073 3002.7 9
  125.0154 7318.2 23
  138.9944 3493.5 11
  140.0264 5921 18
  141.034 8400.7 26
  143.0605 2069.6 6
  144.0442 2051.3 6
  144.0677 3776.9 11
  147.0678 14754.1 46
  150.0105 9656.4 30
  152.0259 8077.9 25
  154.0418 315022.7 999
  165.0213 4248 13
  167.0132 26485.5 83
  172.0631 38890.5 123
  179.037 33566.4 106
  180.0211 32244.7 102
  180.0799 4520.1 14
  181.088 2195.2 6
  182.0366 33205.9 105
  191.0732 4074.8 12
  193.0886 250180 793
  194.0964 6732.6 21
  204.0808 8486 26
  205.0887 5072.9 16
  206.0842 3564.3 11
  207.0314 4516.4 14
  207.0918 7491.4 23
  216.0574 20200.3 64
  220.099 6019.9 19
  221.0835 5504.8 17
  221.1071 20972.5 66
  222.1151 207410.6 657
  226.0417 9064.1 28
  227.0495 22885.6 72
  228.0574 162394.1 514
  230.0732 12201 38
  240.0576 6423.2 20
  241.0526 60874 193
  242.0605 16758.2 53
  243.0682 3128.6 9
  255.0683 44561.2 141
  256.0763 2930.6 9
  257.0839 131339.6 416
  269.0482 2833.6 8
  285.0786 178144 564
